Theoretical Study on the Mechanism for the Formation of Nitro Compounds in Red Oil

Figure 2

Optimized structures of transition states at the B3LYP/6-311++G level in gas phase. Bond lengths are in Angstroms and angles in degrees. The optimized geometrical structures in TBP solvent are similar. (a) TS1. (b) TS2. (c) TS3. (d) TS12a. (e) TS12b. (f) TS4. (g) TS5. (h) TS6a. (i) TS6b. (j) TS6c. (k) TS7a. (l) TS7b. (m) TS7c. (n) TS8. (o) TS9. (p) TS10.

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